chempirical

1,1-Dimethylethyl (3S,4R)-3-amino-4-fluoro-1-pyrrolidinecarboxylate

C9H17FN2O2CAS 1174020-30-4204.25 g/mol

Open in Covalent MOL file
OONFNH2
Alkyl halideCarbamatePrimary amine

Properties

Molecular formula
C9H17FN2O2
Molar mass
204.25 g/mol
Exact mass
204.1274 Da
logP
0.90Crippen estimate
Polar surface area
55.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1174020-30-4
SMILES
CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](N)C1
InChIKey
DXQXHFOCKKIWJL-RQJHMYQMSA-N
InChI
InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7+/m1/s1

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Names and synonyms

1 names
  • 1-Pyrrolidinecarboxylic acid, 3-amino-4-fluoro-, 1,1-dimethylethyl ester, (3S,4R)-

Work with 1,1-Dimethylethyl (3S,4R)-3-amino-4-fluoro-1-pyrrolidinecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rel-1,1-dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate869481-93-665 % similar tert-Butyl (3R,4R)-3-amino-4-(hydroxymethyl)pyrrolidine-1-carboxylate1207853-71-162 % similar tert-Butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate1174020-40-658 % similar 1,1-Dimethylethyl (3R,4S)-3-fluoro-4-hydroxy-1-piperidinecarboxylate1174020-42-858 % similar tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-255 % similar tert-Butyl 3-bromoazetidine-1-carboxylate1064194-10-054 % similar (R)-tert-Butyl 3-aminopyrrolidine-1-carboxylate147081-49-052 % similar 1,1-Dimethylethyl 3-(2-aminoethyl)-1-azetidinecarboxylate898271-20-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Dimethylethyl (3S,4S)-3-amino-4-fluoro-1-pyrrolidinecarboxylate1009075-43-7 tert-Butyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate1441392-27-3

Elsewhere

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